4YMP

Crystal structure of the Bacillus anthracis Hal NEAT domain in complex with heme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-09-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 64 2 2
Unit cell lengths	84.850, 84.850, 178.270
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.206 - 3.150
R-factor	0.2808
Rwork	0.276
R-free	0.32600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.974
Data reduction software	iMOSFLM
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.140	3.370
High resolution limit [Å]	3.150	3.150
Rmerge	0.184
Number of reflections	7129
<I/σ(I)>	12.9	2.1
Completeness [%]	100.0	100
Redundancy	12.8	13.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	0.2 M ammonium sulfate, 0.1 M Bis Tris pH 5.5, 21% PEG 3350